Geometry & MOs

Info

ID:

429559

PubChem CID:

135169608

Reduced:

O2N5H29C50 (1)

Stoich.:

A2B5C29D50 (1)

Weight, g/mol:

464.120858

ΔHf, kcal/mol:

225.15

Dipole, Da:

4.9

IP(EA), eV:

 -8.21(-1.36)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-isoquinolin-4-yl-N-[5-methyl-6-(1,3-oxazol-2-yl)pyridin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=NC(=NC(=N2)C3=CC=CC4=C3OC5=CC=CC=C45)C6=CC(=CC=C6)N7C8=C(C9=C7C1=C(C=C9)N=C(O1)C1=CC=CC=C1)C1=CC=CC=C1C=C8

DOS

IR

Vibrations